The CP2K project : input section MULLIKEN_RESTRAINT

Section MULLIKEN_RESTRAINT

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%QS%MULLIKEN_RESTRAINT.

Use mulliken charges in a restraint (check code for details). This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

STRENGTH
STRENGTH {real}
force constant of the restraint
This optional keyword expects a real. Default value: 1.0000000000000001E-01
TARGET
TARGET {real}
target value of the restraint
This optional keyword expects a real. Default value: 1.0000000000000000E+00
ATOMS
ATOMS {integer} {integer} .. {integer}
Specifies the list of atoms that is summed in the restraint
This required keyword expects a list of integers


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